{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.697767 0.197767 0 ] [ 0.802233 0.697767 0 ] [ 0.197767 0.302233 0 ] [ 0.302233 0.802233 0 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.197767 0.697767 0.5 ] [ 0.302233 0.197767 0.5 ] [ 0.697767 0.802233 0.5 ] [ 0.802233 0.302233 0.5 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Hf" "Hf" "Hf" "Hf" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.78189576197 "source-unit" "angstrom" } "c" { "source-value" 8.33048153565 "source-unit" "angstrom" } }